(1s,4s)-4-(4-{3-cyclopropyl-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: 352997
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnn(c2)[C@H]2CC[C@@H](N)CC2)C1)C1CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C18H25N7O/c19-12-3-5-13(6-4-12)25-10-16(21-23-25)18(26)24-8-7-15-14(9-24)17(22-20-15)11-1-2-11/h10-13H,1-9,19H2,(H,20,22)/t12-,13+
• InChIKey: UUWNXICORNIKEM-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-(4-{3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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: 14.372217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.347579
• LogD (pH = 7.4): -2.0604005
• Log P: 0.68075466
• 摩尔折射率: 109.7476 cm^3
• 极化性: 36.816006 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: -0.72
• LOG S: -2.49
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3