(butan-2-yl)[(2-methyl-2H-indazol-3-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 748629
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(c2c(nn1C)cccc2)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1n(C)nc2c1cccc2)Cc1ccncc1)C
• InChI: InChI=1S/C19H24N4/c1-4-15(2)23(13-16-9-11-20-12-10-16)14-19-17-7-5-6-8-18(17)21-22(19)3/h5-12,15H,4,13-14H2,1-3H3
• InChIKey: QYUAFYSUCWWKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(2-methyl-2H-indazol-3-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-methylindazol-3-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(2-methyl-2H-indazol-3-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46986556
• LogD (pH = 7.4): 2.1973135
• Log P: 3.440537
• 摩尔折射率: 105.6069 cm^3
• 极化性: 37.75294 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -1.8
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6