4-(cyclopropylmethyl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 501150
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H31N5O2/c1-13(2)17-12-24(9-7-18(26)25(17)10-14-4-5-14)20(27)19-15-11-23(3)8-6-16(15)21-22-19/h13-14,17H,4-12H2,1-3H3,(H,21,22)
• InChIKey: OPJVVSJFADUIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.897865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6728544
• LogD (pH = 7.4): 0.7348753
• Log P: 0.90238565
• 摩尔折射率: 105.8724 cm^3
• 极化性: 39.928833 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.02
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4