N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 628228
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1(ncc(c1)CN(C(=O)C1c2c(CC1)cccc2)C)C(C)C
• Canonical SMILES: O=C(C1CCc2c1cccc2)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C18H23N3O/c1-13(2)21-12-14(10-19-21)11-20(3)18(22)17-9-8-15-6-4-5-7-16(15)17/h4-7,10,12-13,17H,8-9,11H2,1-3H3
• InChIKey: VHAZOLQCBLWYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methylindane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.769731
• LogD (pH = 7.4): 2.7698007
• Log P: 2.7698016
• 摩尔折射率: 99.4781 cm^3
• 极化性: 33.696224 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4