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

• ChemBase编号: 391629
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H21N7OS/c1-9-17-19-13(23-9)6-7-16-14(22)12-8-21(20-18-12)11-4-2-10(15)3-5-11/h8,10-11H,2-7,15H2,1H3,(H,16,22)/t10-,11+
• InChIKey: DFFVXWKLPDATNV-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7427845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3090386
• LogD (pH = 7.4): -3.0208206
• Log P: -0.45241085
• 摩尔折射率: 99.6736 cm^3
• 极化性: 32.9244 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.91
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5