N,N-diethyl-1-[(1s,4s)-4-[3-(3,4-dimethoxyphenyl)propanamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 673866
• 分子式: C24H35N5O4
• 平均质量: 457.5658
• 单一同位素质量: 457.26890463
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)CCc2cc(c(cc2)OC)OC)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)CCc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C24H35N5O4/c1-5-28(6-2)24(31)20-16-29(27-26-20)19-11-9-18(10-12-19)25-23(30)14-8-17-7-13-21(32-3)22(15-17)33-4/h7,13,15-16,18-19H,5-6,8-12,14H2,1-4H3,(H,25,30)/t18-,19+
• InChIKey: PHKUKNFTMORRCM-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-[3-(3,4-dimethoxyphenyl)propanamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-[3-(3,4-dimethoxyphenyl)propanamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-{[3-(3,4-dimethoxyphenyl)propanoyl]amino}cyclohexyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.968273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5057712
• LogD (pH = 7.4): 2.5057714
• Log P: 2.5057714
• 摩尔折射率: 137.3497 cm^3
• 极化性: 48.10907 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.54
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6