N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 330727
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H23N5O2/c19-13-5-7-15(8-6-13)23-10-16(21-22-23)18(24)20-14-9-12-3-1-2-4-17(12)25-11-14/h1-4,10,13-15H,5-9,11,19H2,(H,20,24)/t13-,14?,15+
• InChIKey: GVNZVHBXCNHBDQ-LNKTZMHHSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-(3,4-dihydro-2H-chromen-3-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.821698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4980999
• LogD (pH = 7.4): -1.2101384
• Log P: 1.3686433
• 摩尔折射率: 104.7947 cm^3
• 极化性: 35.95197 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.24
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 3