(3R,4R)-4-(azepan-1-yl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 597067
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C19H31N5O2/c1-22-10-6-15-14(12-22)18(21-20-15)19(26)24-11-7-16(17(25)13-24)23-8-4-2-3-5-9-23/h16-17,25H,2-13H2,1H3,(H,20,21)/t16-,17-/m1/s1
• InChIKey: HCTRBJWTJHNAND-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 10.057482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6892314
• LogD (pH = 7.4): -2.0319498
• Log P: -0.20959964
• 摩尔折射率: 103.3766 cm^3
• 极化性: 39.0186 Å^3
• 极化表面积: 75.7 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: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.61
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 2