N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase编号: 733270
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N(Cc1n(cnn1)C(C)C)C)cccc3
• Canonical SMILES: CN(C(=O)C1CCCc2c1[nH]c1c2cccc1)Cc1nncn1C(C)C
• InChI: InChI=1S/C20H25N5O/c1-13(2)25-12-21-23-18(25)11-24(3)20(26)16-9-6-8-15-14-7-4-5-10-17(14)22-19(15)16/h4-5,7,10,12-13,16,22H,6,8-9,11H2,1-3H3
• InChIKey: DLMBTYIHLARBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.66606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0230818
• LogD (pH = 7.4): 2.0231926
• Log P: 2.023194
• 摩尔折射率: 103.5344 cm^3
• 极化性: 39.79373 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.66
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4