[(2-methyl-2H-indazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 515613
• 分子式: C18H21N3S
• 平均质量: 311.44444
• 单一同位素质量: 311.14561869
• SMILES: c1(c2c(nn1C)cccc2)CN(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(Cc1n(C)nc2c1cccc2)Cc1ccc(s1)C
• InChI: InChI=1S/C18H21N3S/c1-4-11-21(12-15-10-9-14(2)22-15)13-18-16-7-5-6-8-17(16)19-20(18)3/h4-10H,1,11-13H2,2-3H3
• InChIKey: AIRGZSPFMAQLHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methyl-2H-indazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(2-methylindazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(2-methyl-2H-indazol-3-yl)methyl]-N-[(5-methyl-2-thienyl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2279866
• LogD (pH = 7.4): 3.986634
• Log P: 4.652296
• 摩尔折射率: 105.1813 cm^3
• 极化性: 36.94856 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.02
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6