N-(2-hydroxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 475999
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1c2c(CC1)cccc2)CCO
• Canonical SMILES: OCCN(C(=O)C1CCc2c1cccc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-18(14(2)21(3)20-13)12-22(10-11-23)19(24)17-9-8-15-6-4-5-7-16(15)17/h4-7,17,23H,8-12H2,1-3H3
• InChIKey: LCPQWDWMRRZMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6351764
• LogD (pH = 7.4): 1.6372219
• Log P: 1.637248
• 摩尔折射率: 106.3442 cm^3
• 极化性: 35.996746 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.27
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5