N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 505174
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCc1nc3c(c(n1)C)CCCC3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H20N6O/c1-11-13-4-2-3-5-14(13)21-17(20-11)8-9-19-18(25)12-6-7-15-16(10-12)23-24-22-15/h6-7,10H,2-5,8-9H2,1H3,(H,19,25)(H,22,23,24)
• InChIKey: AAIWZYAHDYOBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.217109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.228063
• LogD (pH = 7.4): 2.1694767
• Log P: 2.2292151
• 摩尔折射率: 95.1701 cm^3
• 极化性: 36.33644 Å^3
• 极化表面积: 96.45 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: 2.61
• LOG S: -3.88
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4