2-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol

• ChemBase编号: 473591
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1nn(c2c1c(Cl)ccc2)C)Cc1cccnc1)CO
• InChI: InChI=1S/C19H23ClN4O/c1-3-15(13-25)24(11-14-6-5-9-21-10-14)12-17-19-16(20)7-4-8-18(19)23(2)22-17/h4-10,15,25H,3,11-13H2,1-2H3
• InChIKey: XXMSEGBVAXRMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(4-chloro-1-methylindazol-3-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](pyridin-3-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96961826
• LogD (pH = 7.4): 2.5327234
• Log P: 2.8026931
• 摩尔折射率: 111.8052 cm^3
• 极化性: 40.16681 Å^3
• 极化表面积: 54.18 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: 2.89
• LOG S: -1.98
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7