(1s,4s)-4-(4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexan-1-amine

• ChemBase编号: 790018
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnn(c2)[C@H]2CC[C@@H](N)CC2)C1)C1CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C19H27N7O/c20-13-4-6-14(7-5-13)26-11-17(22-24-26)19(27)25-9-8-16-15(10-25)18(23-21-16)12-2-1-3-12/h11-14H,1-10,20H2,(H,21,23)/t13-,14+
• InChIKey: NEAOCDUUHPWASF-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-(4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-(4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3-triazol-1-yl)cyclohexan-1-amine
• 别名: (cis-4-{4-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

理论计算性质

JChem

• Acid pKa: 14.372475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9030107
• LogD (pH = 7.4): -1.615832
• Log P: 1.1253233
• 摩尔折射率: 114.3486 cm^3
• 极化性: 38.650574 Å^3
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.88
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3