methyl({3-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 469572
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(nn(c1)CCN1CCOCC1)C)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1cn(nc1C)CCN1CCOCC1)CCc1ccccn1
• InChI: InChI=1S/C19H29N5O/c1-17-18(15-22(2)8-6-19-5-3-4-7-20-19)16-24(21-17)10-9-23-11-13-25-14-12-23/h3-5,7,16H,6,8-15H2,1-2H3
• InChIKey: BCKQORUTFKLTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({3-methyl-1-[2-(morpholin-4-yl)ethyl]pyrazol-4-yl}methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-{[3-methyl-1-(2-morpholin-4-ylethyl)-1H-pyrazol-4-yl]methyl}-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6764226
• LogD (pH = 7.4): 0.1164688
• Log P: 1.0993022
• 摩尔折射率: 111.8221 cm^3
• 极化性: 38.86465 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -0.22
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8