N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 633166
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12n(c(cn1)CNC(=O)CCc1c3c(n[nH]1)CCCC3)cccc2C
• Canonical SMILES: O=C(NCc1cnc2n1cccc2C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H23N5O/c1-13-5-4-10-24-14(12-21-19(13)24)11-20-18(25)9-8-17-15-6-2-3-7-16(15)22-23-17/h4-5,10,12H,2-3,6-9,11H2,1H3,(H,20,25)(H,22,23)
• InChIKey: YWTSVDVBQGVBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.242131
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0473304
• LogD (pH = 7.4): 1.7668488
• Log P: 1.8109432
• 摩尔折射率: 98.8725 cm^3
• 极化性: 36.50319 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.59
• LOG S: -3.02
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5