N,N-bis(pyridin-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 658767
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1[nH]c2c(c1CCC(=O)N(Cc1cnccc1)Cc1cnccc1)CCCC2
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1cccnc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H25N5O/c28-22(10-9-21-19-7-1-2-8-20(19)25-26-21)27(15-17-5-3-11-23-13-17)16-18-6-4-12-24-14-18/h3-6,11-14H,1-2,7-10,15-16H2,(H,25,26)
• InChIKey: RQVLIQVNHTZJDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(pyridin-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N,N-bis(pyridin-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N,N-bis(pyridin-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9593028
• LogD (pH = 7.4): 2.1020002
• Log P: 2.1040215
• 摩尔折射率: 109.2709 cm^3
• 极化性: 41.4146 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.16
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7