4-(5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine

• ChemBase编号: 397803
• 分子式: C27H36N6O3
• 平均质量: 492.61314
• 单一同位素质量: 492.28488904
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1c(n[nH]c1)c1ccc(cc1)OC)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1)c(nn2CCC(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H36N6O3/c1-19(2)8-11-33-24-9-10-31(18-23(24)26(30-33)27(34)32-12-14-36-15-13-32)17-21-16-28-29-25(21)20-4-6-22(35-3)7-5-20/h4-7,16,19H,8-15,17-18H2,1-3H3,(H,28,29)
• InChIKey: UGAGRLNGURMJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• IUPAC传统名: 4-(5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• 别名: 5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.527477
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.467447
• LogD (pH = 7.4): 2.8840778
• Log P: 3.0540128
• 摩尔折射率: 152.3255 cm^3
• 极化性: 54.37671 Å^3
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.65
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 6