N-cyclopropyl-1-[(1s,4s)-4-{[(3-methoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 390087
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2cc(OC)ccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H27N5O2/c1-27-18-4-2-3-14(11-18)12-21-15-7-9-17(10-8-15)25-13-19(23-24-25)20(26)22-16-5-6-16/h2-4,11,13,15-17,21H,5-10,12H2,1H3,(H,22,26)/t15-,17+
• InChIKey: ORSIQQWKHBDMEW-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(1s,4s)-4-{[(3-methoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(1s,4s)-4-{[(3-methoxyphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{cis-4-[(3-methoxybenzyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.841917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9649733
• LogD (pH = 7.4): -0.2206237
• Log P: 2.1623614
• 摩尔折射率: 114.3243 cm^3
• 极化性: 39.625195 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.2
• LOG S: -4.07
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6