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

• ChemBase编号: 723692
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5O2/c20-15-5-7-16(8-6-15)24-11-17(22-23-24)19(25)21-10-13-9-14-3-1-2-4-18(14)26-12-13/h1-4,11,13,15-16H,5-10,12,20H2,(H,21,25)/t13?,15-,16+
• InChIKey: HQURYYAJZANDBE-VHRNVKJDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.743335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4533391
• LogD (pH = 7.4): -1.165126
• Log P: 1.4033623
• 摩尔折射率: 109.7347 cm^3
• 极化性: 37.789303 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.65
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 4