2-(3-methyl-4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 721886
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(nn(c1)CCO)C)CN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: OCCn1nc(c(c1)CN(C1CCN(CC1)C)Cc1cccnc1)C
• InChI: InChI=1S/C19H29N5O/c1-16-18(15-24(21-16)10-11-25)14-23(13-17-4-3-7-20-12-17)19-5-8-22(2)9-6-19/h3-4,7,12,15,19,25H,5-6,8-11,13-14H2,1-2H3
• InChIKey: NIVLSIBKPWNHOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[(1-methyl-4-piperidinyl)(3-pyridinylmethyl)amino]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.856224
• LogD (pH = 7.4): -1.4349457
• Log P: 0.31737763
• 摩尔折射率: 112.2947 cm^3
• 极化性: 38.865257 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -0.02
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7