N-cyclopropyl-1-[(1s,4s)-4-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 614753
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)/C=C/c2ccc(cc2)OC)CC1)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H27N5O3/c1-30-19-11-2-15(3-12-19)4-13-21(28)23-16-7-9-18(10-8-16)27-14-20(25-26-27)22(29)24-17-5-6-17/h2-4,11-14,16-18H,5-10H2,1H3,(H,23,28)(H,24,29)/b13-4+/t16-,18+
• InChIKey: MGENEIKLNZSWLV-AWJREZAWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2722375
• LogD (pH = 7.4): 2.2722247
• Log P: 2.2722387
• 摩尔折射率: 124.7971 cm^3
• 极化性: 42.84096 Å^3
• 极化表面积: 98.14 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: 1.49
• LOG S: -6.11
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6