2-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 381346
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C21H23N5O2/c1-28-20-7-6-15(8-18(20)12-26-14-23-13-24-26)10-25-11-17-5-3-2-4-16(17)9-19(25)21(22)27/h2-8,13-14,19H,9-12H2,1H3,(H2,22,27)
• InChIKey: LZQPCVULWOMDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8651051
• LogD (pH = 7.4): 1.8228524
• Log P: 1.8701434
• 摩尔折射率: 119.3283 cm^3
• 极化性: 40.924835 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.61
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6