1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 617787
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H26N6O/c1-14-12-20-6-4-17(14)24-7-3-8-25(11-10-24)19(26)18-15-13-23(2)9-5-16(15)21-22-18/h4,6,12H,3,5,7-11,13H2,1-2H3,(H,21,22)
• InChIKey: YCAMVYZISHQLCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 5-methyl-3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.97227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8319083
• LogD (pH = 7.4): -0.3639645
• Log P: 0.3355668
• 摩尔折射率: 104.3837 cm^3
• 极化性: 38.142117 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.5
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2