N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 414063
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C18H29N7O/c1-4-24-13(3)16(12(2)22-24)9-10-20-18(26)17-11-25(23-21-17)15-7-5-14(19)6-8-15/h11,14-15H,4-10,19H2,1-3H3,(H,20,26)/t14-,15+
• InChIKey: IWXCALSBGJQPOX-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.743851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1154008
• LogD (pH = 7.4): -1.8248832
• Log P: 0.74370795
• 摩尔折射率: 124.0235 cm^3
• 极化性: 38.103924 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.2
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6