4-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 504742
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(sc1)NC)c1cc(OC)ccc1
• Canonical SMILES: CNc1scc(n1)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C18H21N5OS/c1-19-18-20-13(11-25-18)9-23-7-6-16-15(10-23)17(22-21-16)12-4-3-5-14(8-12)24-2/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: ZWBMNJPOPQVGII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[3-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.346897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3575681
• LogD (pH = 7.4): 2.3892698
• Log P: 2.447185
• 摩尔折射率: 101.7789 cm^3
• 极化性: 39.018627 Å^3
• 极化表面积: 66.07 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.17
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5