{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 489906
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)Cc1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C21H29N5O/c1-15-17-7-5-6-8-19(17)22-20(15)14-24(3)13-18-16(2)23-25(4)21(18)26-9-11-27-12-10-26/h5-8,22H,9-14H2,1-4H3
• InChIKey: VSKGKSPVYLTHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: {[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• 别名: 1-(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.766668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7504567
• LogD (pH = 7.4): 2.3748124
• Log P: 2.709365
• 摩尔折射率: 121.4698 cm^3
• 极化性: 42.74452 Å^3
• 极化表面积: 49.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.65
• 极化表面积: 49.32 Å^2
• 可自由旋转的化学键: 5